benzene+CH3+OCH3 C8H10O
B_1f674de40a · SMILES COCc1ccccc1 · InChIKey GQKZBCPTCWJTAS-UHFFFAOYSA-N
Cheap level done
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
51 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 43.4 | 61.9 | +18.5 |
| 2 | 95.8 | 119.1 | +23.3 |
| 3 | 158.6 | 188.0 | +29.4 |
| 4 | 223.1 | 237.6 | +14.5 |
| 5 | 252.5 | 258.5 | +6.0 |
| 6 | 369.3 | 373.1 | +3.8 |
| 7 | 418.0 | 427.3 | +9.3 |
| 8 | 437.7 | 447.5 | +9.8 |
| 9 | 478.6 | 486.5 | +8.0 |
| 10 | 617.6 | 624.0 | +6.4 |
| 11 | 634.5 | 638.3 | +3.8 |
| 12 | 713.6 | 726.0 | +12.5 |
| 13 | 753.0 | 764.3 | +11.3 |
| 14 | 820.9 | 832.4 | +11.4 |
| 15 | 865.7 | 879.9 | +14.2 |
| 16 | 919.3 | 938.2 | +18.9 |
| 17 | 954.3 | 973.4 | +19.1 |
| 18 | 971.3 | 999.9 | +28.7 |
| 19 | 996.5 | 1023.4 | +26.9 |
| 20 | 1017.2 | 1025.9 | +8.6 |
| 21 | 1030.1 | 1038.8 | +8.6 |
| 22 | 1057.7 | 1066.7 | +8.9 |
| 23 | 1114.8 | 1121.6 | +6.8 |
| 24 | 1145.3 | 1170.3 | +25.0 |
| 25 | 1189.7 | 1188.5 | -1.2 |
| 26 | 1192.1 | 1196.5 | +4.4 |
| 27 | 1209.1 | 1209.5 | +0.5 |
| 28 | 1219.6 | 1230.8 | +11.2 |
| 29 | 1232.6 | 1253.3 | +20.7 |
| 30 | 1314.4 | 1307.5 | -6.9 |
| 31 | 1352.5 | 1338.3 | -14.2 |
| 32 | 1365.2 | 1364.5 | -0.6 |
| 33 | 1416.4 | 1423.8 | +7.4 |
| 34 | 1494.6 | 1500.9 | +6.3 |
| 35 | 1505.4 | 1515.6 | +10.1 |
| 36 | 1515.1 | 1523.7 | +8.6 |
| 37 | 1517.9 | 1525.6 | +7.7 |
| 38 | 1539.0 | 1548.0 | +9.0 |
| 39 | 1545.5 | 1558.3 | +12.8 |
| 40 | 1646.0 | 1679.5 | +33.5 |
| 41 | 1665.5 | 1702.0 | +36.5 |
| 42 | 2988.0 | 3033.2 | +45.2 |
| 43 | 3000.4 | 3038.6 | +38.2 |
| 44 | 3058.0 | 3106.1 | +48.1 |
| 45 | 3072.2 | 3121.5 | +49.3 |
| 46 | 3138.1 | 3181.7 | +43.5 |
| 47 | 3170.6 | 3214.5 | +43.9 |
| 48 | 3181.3 | 3224.6 | +43.2 |
| 49 | 3191.4 | 3234.6 | +43.2 |
| 50 | 3201.9 | 3245.2 | +43.3 |
| 51 | 3209.1 | 3252.2 | +43.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 22 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-28 09:03:41 → 2026-09-28 09:26:45, 1383 s, peak 2.77 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest